Academic Journal
Coacervate formation studied by explicit solvent coarse-grain molecular dynamics with the Martini model
| العنوان: | Coacervate formation studied by explicit solvent coarse-grain molecular dynamics with the Martini model |
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| المؤلفون: | Tsanai, Maria, Frederix, Pim W., Schroer, Carsten, Souza, Paulo, Marrink, Siewert |
| المساهمون: | Groningen Biomolecular Sciences and Biotechnology Institute (GBB), University of Groningen Groningen, Microbiologie moléculaire et biochimie structurale / Molecular Microbiology and Structural Biochemistry (MMSB), Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS) |
| المصدر: | ISSN: 2041-6520. |
| بيانات النشر: | HAL CCSD The Royal Society of Chemistry |
| سنة النشر: | 2021 |
| المجموعة: | HAL Lyon 1 (University Claude Bernard Lyon 1) |
| مصطلحات موضوعية: | [INFO.INFO-MO]Computer Science [cs]/Modeling and Simulation, [SDV.BBM.BP]Life Sciences [q-bio]/Biochemistry, Molecular Biology/Biophysics, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry |
| الوصف: | International audience ; Complex coacervates are liquid–liquid phase separated systems, typically containing oppositely charged polyelectrolytes. They are widely studied for their functional properties as well as their potential involvement in cellular compartmentalization as biomolecular condensates. Diffusion and partitioning of solutes into a coacervate phase are important to address because their highly dynamic nature is one of their most important functional characteristics in real-world systems, but are difficult to study experimentally or even theoretically without an explicit representation of every molecule in the system. Here, we present an explicit-solvent, molecular dynamics coarse-grain model of complex coacervates, based on the Martini 3.0 force field. We demonstrate the accuracy of the model by reproducing the salt dependent coacervation of poly-lysine and poly-glutamate systems, and show the potential of the model by simulating the partitioning of ions and small nucleotides between the condensate and surrounding solvent phase. Our model paves the way for simulating coacervates and biomolecular condensates in a wide range of conditions, with near-atomic resolution. |
| نوع الوثيقة: | article in journal/newspaper |
| اللغة: | English |
| Relation: | hal-03863190; https://cnrs.hal.science/hal-03863190; https://cnrs.hal.science/hal-03863190/document; https://cnrs.hal.science/hal-03863190/file/d1sc00374g.pdf |
| DOI: | 10.1039/D1SC00374G |
| الاتاحة: | https://cnrs.hal.science/hal-03863190 https://cnrs.hal.science/hal-03863190/document https://cnrs.hal.science/hal-03863190/file/d1sc00374g.pdf https://doi.org/10.1039/D1SC00374G |
| Rights: | info:eu-repo/semantics/OpenAccess |
| رقم الانضمام: | edsbas.3C8E9E41 |
| قاعدة البيانات: | BASE |
| DOI: | 10.1039/D1SC00374G |
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